Search results for "Tonian"

Reinforcement learning approach to nonequilibrium quantum thermodynamics

2021

We use a reinforcement learning approach to reduce entropy production in a closed quantum system brought out of equilibrium. Our strategy makes use of an external control Hamiltonian and a policy gradient technique. Our approach bears no dependence on the quantitative tool chosen to characterize the degree of thermodynamic irreversibility induced by the dynamical process being considered, require little knowledge of the dynamics itself and does not need the tracking of the quantum state of the system during the evolution, thus embodying an experimentally non-demanding approach to the control of non-equilibrium quantum thermodynamics. We successfully apply our methods to the case of single- …

Work fluctuations in bosonic Josephson junctions

2016

We calculate the first two moments and full probability distribution of the work performed on a system of bosonic particles in a two-mode Bose-Hubbard Hamiltonian when the self-interaction term is varied instantaneously or with a finite-time ramp. In the instantaneous case, we show how the irreversible work scales differently depending on whether the system is driven to the Josephson or Fock regime of the bosonic Josephson junction. In the finite-time case, we use optimal control techniques to substantially decrease the irreversible work to negligible values. Our analysis can be implemented in present-day experiments with ultracold atoms and we show how to relate the work statistics to that…

Communication: multireference equation of motion coupled cluster: a transform and diagonalize approach to electronic structure.

2014

The novel multireference equation-of-motion coupled-cluster (MREOM-CC) approaches provide versatile and accurate access to a large number of electronic states. The methods proceed by a sequence of many-body similarity transformations and a subsequent diagonalization of the transformed Hamiltonian over a compact subspace. The transformed Hamiltonian is a connected entity and preserves spin- and spatial symmetry properties of the original Hamiltonian, but is no longer Hermitean. The final diagonalization spaces are defined in terms of a complete active space (CAS) and limited excitations (1h, 1p, 2h, …) out of the CAS. The methods are invariant to rotations of orbitals within their respective…

Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble …

2015

Hartree-Fock and density functional theory with the hybrid B3LYP and general gradient KT2 exchange-correlation functionals were used for nonrelativistic and relativistic nuclear magnetic shielding calculations of helium, neon, argon, krypton, and xenon dimers and free atoms. Relativistic corrections were calculated with the scalar and spin-orbit zeroth-order regular approximation Hamiltonian in combination with the large Slater-type basis set QZ4P as well as with the four-component Dirac-Coulomb Hamiltonian using Dyall's acv4z basis sets. The relativistic corrections to the nuclear magnetic shieldings and chemical shifts are combined with nonrelativistic coupled cluster singles and doubles …

High-resolution rovibrational spectroscopy of c-C3H2+: The ν7 C–H antisymmetric stretching band

2020

Abstract The ν 7 antisymmetric C–H stretching fundamental of c- C 3 H 2 + has been characterized in a cryogenic 22-pole ion trap by a novel type of action spectroscopy, in which the rovibrational excitation of c- C 3 H 2 + is detected as a slowing down of the low-temperature reaction c- C 3 H 2 +  + H2 → C 3 H 3 + + H. Ninety-one rovibrational transitions with partly resolved fine structure doublets were measured in high resolution. Supported by high-level quantum chemical calculations, spectroscopic parameters were determined by fitting the observed lines with an effective Hamiltonian for an asymmetric rotor in a doublet electronic ground state, X ˜ A 1 2 , yielding a band origin at 3113.6…

Global modeling of the lower three polyads of PH_{3} Preliminary results

2009

International audience; In order to model the high-resolution infrared spectrum of the phosphine molecule in the 3 mu m region, a global approach involving the lower three polyads of the molecule (Dyad, Pentad and Octad) as been applied using an effective hamiltonian in the form of irreducible tensors. This model allowed to describe all the 15 vibrational states involved and to consider explicitly all relevant ro-vibrational interactions that cannot be accounted for by conventional perturbation approaches. 2245 levels (up to J=14) observed through transitions arising from 34 cold and hot bands including all available existing data as well as new experimental data have been fitted simultaneo…

Neoproterozoic eclogite- to high-pressure granulite-facies metamorphism in the Mozambique belt of east-central Tanzania: A petrological, geochemical …

2017

Abstract This study investigated Neoproterozoic (Pan-African) eclogite- and high-pressure-granulite (E-HPG) facies rocks from the Mozambique belt of east-central Tanzania, collected close to the town of Ifakara and the adjacent Furua area from different tectonic settings, the Palaeoproterozoic Usagaran and the Neoproterozoic Mozambique belt. The studied rocks are E-HPG facies granite- and diorite-gneisses and a meta-gabbroic rock, which are retrogressed to amphibolite- and greenschist-facies conditions. Four different clockwise P-T paths were constructed. The first P-T path for a granodioritic gneiss displays peak metamorphic conditions at ~ 830 °C and ~ 13.0 kbar. The second P-T path for a…

2019

Abstract. The flow of fluids through porous media such as groundwater flow or magma migration is a key process in geological sciences. Flow is controlled by the permeability of the rock; thus, an accurate determination and prediction of its value is of crucial importance. For this reason, permeability has been measured across different scales. As laboratory measurements exhibit a range of limitations, the numerical prediction of permeability at conditions where laboratory experiments struggle has become an important method to complement laboratory approaches. At high resolutions, this prediction becomes computationally very expensive, which makes it crucial to develop methods that maximize …

High-resolution spectroscopy and analysis of the V2 + V3 combination band of SF6 in a supersonic jet expansion

2013

International audience; Sulphur hexafluoride is a very strong greenhouse gas whose concentration is increasing in the atmosphere. It is detected through infrared absorption spectroscopy in the strong ν3 fundamental region. Due to the existence of low-lying vibrational states of this molecule, however, many hot bands arise at room temperature and those are still not known. We present here a contribution to the elucidation of this hot band structure, by analysing the ν2 + ν3 combination band. We use a supersonic jet expansion high-resolution spectrum at a rotational temperature of ca. 25 K that was recorded thanks to the Jet-AILES setup at the Source Optimisée de Lumière d'Energie Intermédiai…

Partial Stabilization of Input-Output Contact Systems on a Legendre Submanifold

2017

This technical note addresses the structure preserving stabilization by output feedback of conservative input-output contact systems, a class of input-output Hamiltonian systems defined on contact manifolds. In the first instance, achievable contact forms in closed-loop and the associated Legendre submanifolds are analysed. In the second instance the stability properties of a hyperbolic equilibrium point of a strict contact vector field are analysed and it is shown that the stable and unstable manifolds are Legendre submanifolds. In the third instance the consequences for the design of stable structure preserving output feedback are derived: in closed-loop one may achieve stability only rel…